Molecular dynamics investigation of the influence of the hydrogen bond networks in ethanol/water mixtures on dielectric spectra

Dataset

Description

This dataset contains the input files required to run the molecular dynamics simulations associated with the manuscript titled 'Molecular dynamics investigation of the influence of the hydrogen bond networks in ethanol/water mixtures on dielectric spectra'.

The archive is organised in folders that correspond to the different mole fractions of ethanol used in this study. The four different folders that can be found within each mole fraction correspond to the four independent runs performed for each system. Each folder contains three files:
- md.mdp: GROMACS input file containing the run parameters for the simulation.
- conf_eq.gro: Configuration of the system after thermal equilibration (coordinates of every atom in the simulation box).
- topol.top: Topology file with the interaction parameters for the force fields used in this work.

The simulation can be run executing the following commands within each folder:
grompp -f md.mdp -c conf_eq.gro -p topol.top
mdrun -v
Date made available6 Dec 2017
PublisherUniversity of Strathclyde
Date of data production2014 - 2016

Equipment

(1)
  1. ARCHIE-WeSt (UOSHPC)

    Equipment/facility: Facility

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